1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C22H24N2O3 — CID 72881423

About 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 72881423) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
• PubChem CID: 72881423
• Molecular Formula: C22H24N2O3
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.18
• IUPAC Name: 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
• SMILES: O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
• InChI: InChI=1S/C22H24N2O3/c25-22(18-7-9-20-21(10-18)27-15-26-20)24-13-17-6-8-19(14-24)23(12-17)11-16-4-2-1-3-5-16/h1-5,7,9-10,17,19H,6,8,11-15H2/t17-,19-/m1/s1
• InChIKey: JLWJPYFNVGEFFO-IEBWSBKVSA-N
• XLogP: 3.15
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 72881423) is 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2.

What is the InChIKey of 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?

The InChIKey is JLWJPYFNVGEFFO-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-22(18-7-9-20-21(10-18)27-15-26-20)24-13-17-6-8-19(14-24)23(12-17)11-16-4-2-1-3-5-16/h1-5,7,9-10,17,19H,6,8,11-15H2/t17-,19-/m1/s1.

What are the key properties of 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?

1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 364.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 72881423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).